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- ChemComp-17M: 17-METHYL-17-ALPHA-DIHYDROEQUILENIN -

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Basic information

EntryDatabase: PDB chemical components / ID: 17M
NameName: 17-methyl-17-alpha-dihydroequilenin

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Chemical information

Composition
Formula: C19H22O2 / Number of atoms: 43 / Formula weight: 282.377 / Formal charge: 0
Others

2b1z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17M / Model coordinates PDB-ID: 2B1Z
History
Create componentSep 29, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
CACTVS 3.341C[C]1(O)CC[CH]2c3ccc4cc(O)ccc4c3CC[C]12C
OpenEye OEToolkits 1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2(C)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12C
OpenEye OEToolkits 1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CC[C@@]2(C)O)O

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InChI

InChI 1.03InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

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InChIKey

InChI 1.03FQMQOMRDADWGJJ-GBESFXJTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol
OpenEye OEToolkits 1.5.0(13S,14S,17R)-13,17-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol

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PDB entries

Showing all 1 items

PDB-2b1z:
Human estrogen receptor alpha ligand-binding domain in complex with 17methyl-17alpha-dihydroequilenin and a glucoc interacting protein 1 NR box II peptide

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